Tc7As12
传统材料 TRAMP-ID: mp-3320495 · 空间群: Pnnm (#58)
基础信息
化学式
Tc7As12
MP-ID
mp-3320495
元素数
2
位点数
38
密度
8.1249
g/cm³
体积
647.90
ų
晶胞参数 a
3.1201
Å
晶胞参数 b
13.0518
Å
晶胞参数 c
15.9098
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnnm
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.32410
eV/atom
能量/原子
-19.17900
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-19.1790
eV/atom
体积/原子
17.05
ų
c/a 比
5.0991
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
1.3309
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.002050
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
As · 0.632
元素家族
N/A
溶质分数
0.368
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.603
家族
Binary Alloy
基质元素
As · 0.632
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-3320495
参考引用
The crystal structure and related material properties of Tc7As12 were obtained from the Materials Project database (MP-ID: mp-3320495, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# generated using pymatgen
data_Tc7As12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12013473
_cell_length_b 13.05178253
_cell_length_c 15.90979335
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc7As12
_chemical_formula_sum 'Tc14 As24'
_cell_volume 647.89960495
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tc Tc0 1 0.00000000 0.20056677 0.61055339 1.0
Tc Tc1 1 0.00000000 0.79943323 0.38944661 1.0
Tc Tc2 1 0.50000000 0.70056677 0.88944661 1.0
Tc Tc3 1 0.50000000 0.29943323 0.11055339 1.0
Tc Tc4 1 0.00000000 0.59316097 0.75713645 1.0
Tc Tc5 1 0.00000000 0.40683903 0.24286355 1.0
Tc Tc6 1 0.50000000 0.09316097 0.74286355 1.0
Tc Tc7 1 0.50000000 0.90683903 0.25713645 1.0
Tc Tc8 1 0.00000000 0.00000000 0.00000000 1.0
Tc Tc9 1 0.50000000 0.50000000 0.50000000 1.0
Tc Tc10 1 0.00000000 0.38225855 0.85425901 1.0
Tc Tc11 1 0.00000000 0.61774145 0.14574099 1.0
Tc Tc12 1 0.50000000 0.88225855 0.64574099 1.0
Tc Tc13 1 0.50000000 0.11774145 0.35425901 1.0
As As14 1 0.00000000 0.59607140 0.59390261 1.0
As As15 1 0.00000000 0.40392860 0.40609739 1.0
As As16 1 0.50000000 0.09607140 0.90609739 1.0
As As17 1 0.50000000 0.90392860 0.09390261 1.0
As As18 1 0.00000000 0.94311613 0.75933313 1.0
As As19 1 0.00000000 0.05688387 0.24066687 1.0
As As20 1 0.50000000 0.44311613 0.74066687 1.0
As As21 1 0.50000000 0.55688387 0.25933313 1.0
As As22 1 0.00000000 0.76457149 0.23772210 1.0
As As23 1 0.00000000 0.23542851 0.76227790 1.0
As As24 1 0.50000000 0.26457149 0.26227790 1.0
As As25 1 0.50000000 0.73542851 0.73772210 1.0
As As26 1 0.00000000 0.85578993 0.90056261 1.0
As As27 1 0.00000000 0.14421007 0.09943739 1.0
As As28 1 0.50000000 0.35578993 0.59943739 1.0
As As29 1 0.50000000 0.64421007 0.40056261 1.0
As As30 1 0.00000000 0.55680970 0.91223354 1.0
As As31 1 0.00000000 0.44319030 0.08776646 1.0
As As32 1 0.50000000 0.05680970 0.58776646 1.0
As As33 1 0.50000000 0.94319030 0.41223354 1.0
As As34 1 0.00000000 0.78451591 0.55213215 1.0
As As35 1 0.00000000 0.21548409 0.44786785 1.0
As As36 1 0.50000000 0.28451591 0.94786785 1.0
As As37 1 0.50000000 0.71548409 0.05213215 1.0